Quantum EspressoΒΆ

The Quantum Espresso examples use QE and Wannier90 input/output files as the DFT input to DMFTwDFT. The examples include a standard QE workflow and a prepared QE/AiiDA reference workflow.

General QE setup requirements,

  • Provide the Quantum Espresso pseudopotentials referenced by pseudo_dir and ATOMIC_SPECIES.

  • Edit pseudo_dir, outdir, and other site-specific QE paths in the .in files.

  • Edit para_com.dat for your MPI launcher.

  • Ensure QE executables and Wannier90 executables are available in your environment or DMFTwDFT bin directory.

Run a QE-backed DMFT calculation with,

DMFT.py dmft --dft qe --structure-name <seed> -v

For AiiDA-mode QE workflows, use,

DMFT.py dmft --dft qe --aiida -v

A list of QE examples is provided below.